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added data_CC_vqz_g09 data_HF_vqz data_HF_vqz_g09 data_LDA_vqz data_PBE_vqz

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eginer 2019-04-02 12:32:12 +02:00
parent 94de9393e0
commit 6baaa9a995
5 changed files with 340 additions and 0 deletions
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68
Big_data/Mixed_core/vqz/data_CC_vqz_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14640082993D+02
BeH -0.15221174050D+02
C -0.37786447705D+02
C2H2 -0.77209206009D+02
C2H4 -0.78461619409D+02
C2H6 -0.79698640985D+02
CH -0.38418706669D+02
CH2_1A1 -0.39071754359D+02
CH2_3B1 -0.39087257474D+02
CH3 -0.39772407249D+02
CH3Cl -0.49960292293D+03
CH4 -0.40450848876D+02
CN -0.92591638542D+02
CO -0.11318790475D+03
CO2 -0.18838456325D+03
CS -0.43571976695D+03
Cl -0.45969324757D+03
Cl2 -0.91947564418D+03
ClF -0.55943785629D+03
ClO -0.53478272671D+03
F -0.99650199433D+02
F2 -0.19935854395D+03
H -0.499945568583
H2CO -0.11436884198D+03
H2O -0.76359763143D+02
H2O2 -0.15140815198D+03
H2S -0.39895549506D+03
H3COH -0.11558880806D+03
H3CSH -0.43820097840D+03
HCN -0.93301254992D+02
HCO -0.11371787862D+03
HCl -0.46036210782D+03
HF -0.10037316856D+03
HOCl -0.53544450122D+03
Li -0.74498272713D+01
Li2 -0.14940903058D+02
LiF -0.10731982189D+03
LiH -0.80425827663D+01
Mg -0.19967976443D+03
N -0.54524683358D+02
N2 -0.10940438477D+03
N2H4 -0.11173585974D+03
NH -0.55154450368D+02
NH2 -0.55810717987D+02
NH3 -0.56492989182D+02
NO -0.12975451840D+03
Na -0.16187085496D+03
Na2 -0.32378072980D+03
NaCl -0.62172064831D+03
O -0.74993456741D+02
O2 -0.15017356212D+03
OH -0.75661553971D+02
P -0.34082784835D+03
P2 -0.68183204008D+03
PH2 -0.34206968958D+03
PH3 -0.34270793893D+03
S -0.39766701064D+03
S2 -0.79549120287D+03
SO -0.47285245443D+03
SO2 -0.54804663959D+03
Si -0.28893754890D+03
Si2 -0.57799220369D+03
Si2H6 -0.58172021928D+03
SiH2_1A1 -0.29017997596D+03
SiH2_3B1 -0.29014781856D+03
SiH3 -0.29079780777D+03
SiH4 -0.29145070837D+03
SiO -0.36422905944D+03

68
Big_data/Mixed_core/vqz/data_HF_vqz Normal file
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@ -0,0 +1,68 @@
Be -14.57296812720507
BeH -15.15305869213004
C -37.68829840131491
C2H2 -76.85476976139270
C2H4 -78.06907427868512
C2H6 -79.26477693512471
CH -38.27894608464611
CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025
CH3 -39.57558681782810
CH3Cl -499.1543280993102
CH4 -40.21601918888557
CN -92.22419264435091
CO -112.7884861931737
CO2 -187.7209954933071
CS -435.3591694297441
Cl -459.4832372539939
Cl2 -919.0068104548476
ClF -558.9142126874182
ClO -534.3072978482496
F -99.40895185199540
F2 -198.7711408659515
H -0.4999455685829877
H2CO -113.9207980948414
H2O -76.06438613129674
H2O2 -150.8483909003512
H2S -398.7177323757796
H3COH -115.0983986400604
H3CSH -437.7636027344979
HCN -92.91456547575764
HCO -113.2955410939483
HCl -460.1110660575816
HF -100.0675593182348
HOCl -534.9296674725636
Li -7.432695138248977
Li2 -14.87172889231322
LiF -106.9906625964101
LiH -7.987180957039606
Mg -199.6142329065163
N -54.40017589867441
N2 -108.9908579848596
N2H4 -111.2328360929977
NH -54.97700699893048
NH2 -55.58516596028572
NH3 -56.22253619689485
NO -129.2984052333838
Na -161.8586764451329
Na2 -323.7159444905621
NaCl -621.4584958946538
O -74.81084355524594
O2 -149.6642168454166
OH -75.42060366285608
P -340.7183347139956
P2 -681.4969440916274
PH2 -341.8855049084376
PH3 -342.4920950130430
S -397.5066307289665
S2 -795.0890819100345
SO -472.3970417430064
SO2 -547.3104871767462
Si -288.8541070765065
Si2 -577.7785895475525
Si2H6 -581.3805126036702
SiH2_1A1 -290.0337555547579
SiH2_3B1 -290.0255204365699
SiH3 -290.6433817048963
SiH4 -291.2659988107308
SiO -363.8503079460282

68
Big_data/Mixed_core/vqz/data_HF_vqz_g09 Normal file
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@ -0,0 +1,68 @@
Be -14.5729680887
BeH -15.1530586561
C -37.6882982133
C2H2 -76.8547694185
C2H4 -78.0690739126
C2H6 -79.2647765432
CH -38.2789458981
CH2_1A1 -38.8944827373
CH2_3B1 -38.9344873301
CH3 -39.5755866163
CH3Cl -499.154327809
CH4 -40.2160189855
CN -92.2241923890
CO -112.788485682
CO2 -187.720994643
CS -435.359169203
Cl -459.483237180
Cl2 -919.006810421
ClF -558.914212603
ClO -534.307297509
F -99.4089518009
F2 -198.771140754
H -0.499945568583
H2CO -113.920797665
H2O -76.0643858470
H2O2 -150.848390371
H2S -398.717732363
H3COH -115.098398154
H3CSH -437.763602519
HCN -92.9145652836
HCO -113.295540679
HCl -460.111065983
HF -100.067559272
HOCl -534.929667132
Li -7.43269512830
Li2 -14.8717288551
LiF -106.990662525
LiH -7.98718094862
Mg -199.614232889
N -54.4001758826
N2 -108.990857991
N2H4 -111.232836051
NH -54.9770069894
NH2 -55.5851659656
NH3 -56.2225361861
NO -129.298404896
Na -161.858676410
Na2 -323.715944437
NaCl -621.458495757
O -74.8108432950
O2 -149.664216374
OH -75.4206033808
P -340.718334671
P2 -681.496943950
PH2 -341.885504842
PH3 -342.492094937
S -397.506630709
S2 -795.089081822
SO -472.397041436
SO2 -547.310486557
Si -288.854107063
Si2 -577.778589221
Si2H6 -581.380512618
SiH2_1A1 -290.033709154
SiH2_3B1 -290.025484583
SiH3 -290.643381704
SiH4 -291.265998816
SiO -363.850307683

68
Big_data/Mixed_core/vqz/data_LDA_vqz Normal file
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@ -0,0 +1,68 @@
Be -0.0226034950 -0.0226034950
BeH -0.0224900019 -0.0224900019
C -0.0256079522 -0.0038538522
C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096
C2H6 -0.0556973191 -0.0152403286
CH -0.0266095052 -0.0052982847
CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191
CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553
CO2 -0.0991628514 -0.0372876322
CS -0.2571902172 -0.0190279402
Cl -0.2341230707 -0.0173300362
Cl2 -0.4698487637 -0.0371925352
ClF -0.2754060390 -0.0388641555
ClO -0.2698072993 -0.0328873819
F -0.0395812282 -0.0191105456
F2 -0.0808598710 -0.0401906263
H -0.0000000000 -0.0000000000
H2CO -0.0635697811 -0.0224471922
H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920
H3CSH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779
Li -0.0231626228 -0.0231626228
Li2 -0.0446972824 -0.0446972824
LiF -0.0649189145 -0.0445551110
LiH -0.0231480990 -0.0231480990
Mg -0.2264253254 -0.1856126473
N -0.0273911306 -0.0064716850
N2 -0.0614470691 -0.0199485317
N2H4 -0.0627860072 -0.0222160809
NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741
Na -0.2331713838 -0.1919151748
Na2 -0.4598447837 -0.3779595981
NaCl -0.4675955584 -0.2101734902
O -0.0334892673 -0.0125171033
O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529
P -0.2234275884 -0.0051410935
P2 -0.4518257024 -0.0170555308
PH2 -0.2246236901 -0.0077971807
PH3 -0.2248048501 -0.0086965341
S -0.2284186759 -0.0108513269
S2 -0.4590981218 -0.0254211398
SO -0.2645103409 -0.0271060187
SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 -0.2184517625 -0.0041135456
SiH2_3B1 -0.2175495369 -0.0034810085
SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830

68
Big_data/Mixed_core/vqz/data_PBE_vqz Normal file
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@ -0,0 +1,68 @@
Be -0.0235576391 -0.0235576391
BeH -0.0233187352 -0.0233187352
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149
CH -0.0292478126 -0.0044614099
CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974
CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194
Cl -0.3049264563 -0.0151517552
Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929
F -0.0466591205 -0.0180274063
F2 -0.0951614651 -0.0382108562
H 0.0000000000 0.0000000000
H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318
H3CSH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 -0.0229061346
Li2 -0.0443718286 -0.0443718286
LiF -0.0715679455 -0.0430849575
LiH -0.0229240227 -0.0229240227
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na -0.2679628225 -0.2384841339
Na2 -0.5305653690 -0.4701905209
NaCl -0.5733153392 -0.2542499358
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347
P -0.2832432046 -0.0038792450
P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966
S -0.2933872745 -0.0089693058
S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 -0.2746496044 -0.0033834099
SiH2_3B1 -0.2738695084 -0.0027802493
SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513